Compound Detail
CHEMBL4075666
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Nc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2cccc(-c3ccccc3)c2)nn1-c1nc(C(=O)O)cs1
Basic Information
| ChEMBL ID | CHEMBL4075666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZAODBKXRMVTKP-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
4.18
ALogP
8
HBA
3
HBD
154.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 7.19 | 7.19 | 65.0 | 2 |
| L-lactate dehydrogenase B chain CHEMBL4940 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| L-lactate dehydrogenase CHEMBL4105929 | IC50 | 5.03 | 4.89 | 9450.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.57 | 4.57 | 26800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | IC50 | = | 65.0 | nM | 7.19 | Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... | 29120638 |
| L-lactate dehydrogenase A chain | IC50 | = | 65.0 | nM | 7.19 | Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... | 29120638 |
| L-lactate dehydrogenase B chain | IC50 | = | 75.0 | nM | 7.12 | Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5... | 29120638 |
| L-lactate dehydrogenase | IC50 | = | 9450.0 | nM | 5.03 | Inhibition of LDH in human A673 cells assessed as reduction in lactate productio... | 29120638 |
| L-lactate dehydrogenase | IC50 | = | 17700.0 | nM | 4.75 | Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate produ... | 29120638 |
| Unchecked | IC50 | = | 26800.0 | nM | 4.57 | Inhibition of pig heart MDH using malic acid as substrate preincubated for 10 mi... | 29120638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29120638 | 10.1021/acs.jmedchem.7b00941 | L-lactate dehydrogenase A chain | 2 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | L-lactate dehydrogenase | 2 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | ADMET | 2 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | Unchecked | 1 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | L-lactate dehydrogenase B chain | 1 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | A673 | 1 |
| 29120638 | 10.1021/acs.jmedchem.7b00941 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine